1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one

C9H6N4O6 — CID 57127325

IUPAC1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one
SMILESCN1C(=O)C(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H6N4O6/c1-11-8-5(7(10-15)9(11)14)2-4(12(16)17)3-6(8)13(18)19/h2-3,7H,1H3
InChIKeyPNBXQAHYAPENDN-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.29
Rot. Bonds3

About 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one

1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one (PubChem CID 57127325) has the molecular formula C9H6N4O6 and a molecular weight of 266.17 g/mol. Its IUPAC name is 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one
PubChem CID57127325
Molecular FormulaC9H6N4O6
Molecular Weight266.17 g/mol
Exact Mass266.03
IUPAC Name1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one
SMILESCN1C(=O)C(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C9H6N4O6/c1-11-8-5(7(10-15)9(11)14)2-4(12(16)17)3-6(8)13(18)19/h2-3,7H,1H3
InChIKeyPNBXQAHYAPENDN-UHFFFAOYSA-N
XLogP1.29
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one?
The IUPAC name of 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one (CID 57127325) is 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one?
The canonical SMILES for 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one is CN1C(=O)C(N=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one?
The InChIKey is PNBXQAHYAPENDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O6/c1-11-8-5(7(10-15)9(11)14)2-4(12(16)17)3-6(8)13(18)19/h2-3,7H,1H3.
What are the key properties of 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one?
1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one has a molecular weight of 266.17 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one is sourced from PubChem (CID 57127325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).